2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate

C21H39NO5Si — CID 70898240

IUPAC2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1C(=O)N[C@](C(=O)OCC[Si](C)(C)C)([C@@H](O)C2CCCCC2)[C@@]1(C)O
InChIInChI=1S/C21H39NO5Si/c1-6-10-16-18(24)22-21(20(16,2)26,17(23)15-11-8-7-9-12-15)19(25)27-13-14-28(3,4)5/h15-17,23,26H,6-14H2,1-5H3,(H,22,24)/t16-,17-,20-,21-/m0/s1
InChIKeyVHHHWLWUMHDBFY-USNOLKROSA-N
MW413.63 g/mol
LogP2.84
Rot. Bonds8

About 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate

2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate (PubChem CID 70898240) has the molecular formula C21H39NO5Si and a molecular weight of 413.63 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
PubChem CID70898240
Molecular FormulaC21H39NO5Si
Molecular Weight413.63 g/mol
Exact Mass413.26
IUPAC Name2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1C(=O)N[C@](C(=O)OCC[Si](C)(C)C)([C@@H](O)C2CCCCC2)[C@@]1(C)O
InChIInChI=1S/C21H39NO5Si/c1-6-10-16-18(24)22-21(20(16,2)26,17(23)15-11-8-7-9-12-15)19(25)27-13-14-28(3,4)5/h15-17,23,26H,6-14H2,1-5H3,(H,22,24)/t16-,17-,20-,21-/m0/s1
InChIKeyVHHHWLWUMHDBFY-USNOLKROSA-N
XLogP2.84
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate (CID 70898240) is 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate is CCC[C@H]1C(=O)N[C@](C(=O)OCC[Si](C)(C)C)([C@@H](O)C2CCCCC2)[C@@]1(C)O.
What is the InChIKey of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
The InChIKey is VHHHWLWUMHDBFY-USNOLKROSA-N. The full InChI is InChI=1S/C21H39NO5Si/c1-6-10-16-18(24)22-21(20(16,2)26,17(23)15-11-8-7-9-12-15)19(25)27-13-14-28(3,4)5/h15-17,23,26H,6-14H2,1-5H3,(H,22,24)/t16-,17-,20-,21-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate?
2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate has a molecular weight of 413.63 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-methyl-5-oxo-4-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 70898240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).